PubChemLite - Methyl desoxycholate (C25H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1

InChIKey

ZHUOOEGSSFNTNP-JMKDMENQSA-N

Compound name

methyl (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	407.31560	204.6
[M+Na]+	429.29754	206.0
[M-H]-	405.30104	204.8
[M+NH4]+	424.34214	222.6
[M+K]+	445.27148	201.0
[M+H-H2O]+	389.30558	199.4
[M+HCOO]-	451.30652	207.2
[M+CH3COO]-	465.32217	224.1
[M+Na-2H]-	427.28299	199.1
[M]+	406.30777	198.0
[M]-	406.30887	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.31560

204.6

[M+Na]+

429.29754

206.0

[M-H]-

405.30104

204.8

[M+NH4]+

424.34214

222.6

[M+K]+

445.27148

201.0

[M+H-H2O]+

389.30558

199.4

[M+HCOO]-

451.30652

207.2

[M+CH3COO]-

465.32217

224.1

[M+Na-2H]-

427.28299

199.1

[M]+

406.30777

198.0

[M]-

406.30887

198.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Methyl desoxycholate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe